10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

C104H162N4O2S4 — CID 176857190

About 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (PubChem CID 176857190) has the molecular formula C104H162N4O2S4 and a molecular weight of 1628.73 g/mol. Its IUPAC name is 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

Molecular Properties

• Compound Name: 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• PubChem CID: 176857190
• Molecular Formula: C104H162N4O2S4
• Molecular Weight: 1628.73 g/mol
• Exact Mass: 1627.16
• IUPAC Name: 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
• SMILES: CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)c1cc(-c2cc4c(OCCCCCCCC)c5sc(C)cc5c(OCCCCCCCC)c4s2)c2nsnc2c1-3
• InChI: InChI=1S/C104H162N4O2S4/c1-9-15-21-27-33-37-41-45-49-53-57-63-69-103(70-64-58-54-50-46-42-38-34-28-22-16-10-2)88-78-84-89(77-83(88)93-90(103)75-81(7)95-97(93)107-113-105-95)104(71-65-59-55-51-47-43-39-35-29-23-17-11-3,72-66-60-56-52-48-44-40-36-30-24-18-12-4)91-79-85(96-98(94(84)91)108-114-106-96)92-80-87-100(110-74-68-62-32-26-20-14-6)101-86(76-82(8)111-101)99(102(87)112-92)109-73-67-61-31-25-19-13-5/h75-80H,9-74H2,1-8H3
• InChIKey: SVLLLTMNUALVQN-UHFFFAOYSA-N
• XLogP: 36.79
• TPSA: 70.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 69
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1628.73
LogP ≤ 5	36.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The IUPAC name of 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (CID 176857190) is 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

What is the SMILES notation for 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The canonical SMILES for 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2cc3c(cc2-c2c1cc(C)c1nsnc21)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)c1cc(-c2cc4c(OCCCCCCCC)c5sc(C)cc5c(OCCCCCCCC)c4s2)c2nsnc2c1-3.

What is the InChIKey of 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

The InChIKey is SVLLLTMNUALVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H162N4O2S4/c1-9-15-21-27-33-37-41-45-49-53-57-63-69-103(70-64-58-54-50-46-42-38-34-28-22-16-10-2)88-78-84-89(77-83(88)93-90(103)75-81(7)95-97(93)107-113-105-95)104(71-65-59-55-51-47-43-39-35-29-23-17-11-3,72-66-60-56-52-48-44-40-36-30-24-18-12-4)91-79-85(96-98(94(84)91)108-114-106-96)92-80-87-100(110-74-68-62-32-26-20-14-6)101-86(76-82(8)111-101)99(102(87)112-92)109-73-67-61-31-25-19-13-5/h75-80H,9-74H2,1-8H3.

What are the key properties of 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?

10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene has a molecular weight of 1628.73 g/mol, XLogP of 36.79, 69 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).